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Compound Detail

CHEMBL3942798

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CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1cc3ccccc3cn1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3942798
Phase Preclinical
Structure Type MOL
InChI Key FGTKMQSYRXSEMR-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
2.39
ALogP
9
HBA
1
HBD
104.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N7O2
MW 473.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.05 8.05 9.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 9.0 nM 8.05 DPP-IV Assay: 50 μl substrate solution (AFC; AFC is amido-4-trifluoromethylcouma... -
Dipeptidyl peptidase 4 IC50 = 9.0 nM 8.05 Fluorescence Assay: 50 μl substrate solution (AFC; AFC is amido-4-trifluoromethy... -
Dipeptidyl peptidase 4 IC50 = 9.0 nM 8.05 DPP-IV assay: 50 μl substrate solution (AFC; AFC is amido-4-trifluoromethylcouma... -

Data from ChEMBL 36 via Core Engine